54681727
  -OEChem-04262406462D

 68 70  0     1  0  0  0  0  0999 V2000
    8.0021   -1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2062    2.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0382    3.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    1.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829    2.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212   -1.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900   -1.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6116   -3.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5184   -0.2270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8911    0.3651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1499    1.3310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1764    0.7127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9133    2.1796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0958   -1.1333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7793    2.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900   -0.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5489    0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    2.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701    1.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474    1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4138   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644   -0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7900   -1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986   -2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802   -2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    0.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7900   -1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760   -3.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2900   -1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2900   -1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7900   -2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7900   -2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1106   -0.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6711   -0.4560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2175    1.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0076    2.1364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5692    2.8958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8099    2.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7869    2.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485    1.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078    1.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873    0.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110   -0.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416   -0.9047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3667    3.4856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -0.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481   -2.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1000   -0.4728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9141   -3.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140   -4.2075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0379   -3.9076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6000   -2.4128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906    1.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9800   -2.4128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795   -0.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6000   -1.3389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    1.4511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4800   -3.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444    0.7677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921   -0.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -0.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7900   -3.3618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4100   -2.7418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7900   -2.1218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 49  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6 21  1  0  0  0  0
  6 51  1  0  0  0  0
  7 23  1  0  0  0  0
  7 56  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 37  1  1  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 38  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  6  0  0  0
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 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
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 16 23  2  0  0  0  0
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 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 26  1  0  0  0  0
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 20 44  1  0  0  0  0
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 21 24  2  0  0  0  0
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 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
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 27 30  2  0  0  0  0
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 28 53  1  0  0  0  0
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 29 31  1  0  0  0  0
 29 57  1  0  0  0  0
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 31 59  1  0  0  0  0
 32 34  2  0  0  0  0
 32 60  1  0  0  0  0
 33 35  1  0  0  0  0
 33 61  1  0  0  0  0
 34 36  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
54681727

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAAAAAAAAGgAACAAAD0SAgAACCAAABgCIAqDSCAIAAAAgIAAICAFAAEgJBBIIIQACUAAEwAALsYPL7vTvgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,4S,5E,7R,8S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-8-[(2S)-3-hydroxy-2,4-dimethyl-5-oxo-2-furyl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethyl-bicyclo[2.2.2]octane-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,4S,5E,7R,8S)-3-hydroxy-8-[(2S)-3-hydroxy-2,4-dimethyl-5-oxo-2-furanyl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethyl-7-[(2E,4E)-1-oxohexa-2,4-dienyl]bicyclo[2.2.2]octane-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,4<I>S</I>,5<I>E</I>,7<I>R</I>,8<I>S</I>)-7-[(2<I>E</I>,4<I>E</I>)-hexa-2,4-dienoyl]-3-hydroxy-8-[(2<I>S</I>)-3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl]-5-[(2<I>E</I>,4<I>E</I>)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione

> <PUBCHEM_IUPAC_NAME>
(1R,4S,5E,7R,8S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-8-[(2S)-3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,4S,5E,7R,8S)-8-[(2S)-2,4-dimethyl-3-oxidanyl-5-oxidanylidene-furan-2-yl]-7-[(2E,4E)-hexa-2,4-dienoyl]-1,3-dimethyl-3-oxidanyl-5-[(2E,4E)-1-oxidanylhexa-2,4-dienylidene]bicyclo[2.2.2]octane-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4S,5E,7R,8S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-8-[(2S)-3-hydroxy-5-keto-2,4-dimethyl-2-furyl]-1,3-dimethyl-bicyclo[2.2.2]octane-2,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H32O8/c1-7-9-11-13-16(29)18-20-21(28(6)22(31)15(3)24(33)36-28)19(17(30)14-12-10-8-2)26(4,23(18)32)25(34)27(20,5)35/h7-14,19-21,29,31,35H,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16+/t19-,20-,21-,26-,27?,28+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
POOKHYNGUAZJAE-NMRLBOBJSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
496.20971797

> <PUBCHEM_MOLECULAR_FORMULA>
C28H32O8

> <PUBCHEM_MOLECULAR_WEIGHT>
496.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC=CC(=O)C1C(C2C(=C(C=CC=CC)O)C(=O)C1(C(=O)C2(C)O)C)C3(C(=C(C(=O)O3)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C=C/C(=O)[C@@H]1[C@H]([C@H]2/C(=C(/C=C/C=C/C)\O)/C(=O)[C@@]1(C(=O)C2(C)O)C)[C@]3(C(=C(C(=O)O3)C)O)C

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
496.20971797

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  38  5
11  18  6
12  19  5
13  20  3
14  22  5
9  37  5

$$$$